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ENAMINE-ZINC03259987

 MMsINC code: MMs01336124
Type: Neutral
Formula: C19H20N2O7
SMILES:   O(C(=O)c1c(C)c([nH]c1C)C(=O)COC(=O)Cc1ccc([N+](=O)[O-])cc1)C
C
InChI:   InChI=1/C19H20N2O7/c1-4-27-19(24)17-11(2)18(20-12(17)3)15(22)10-28-16(23)9-13-5-7-14(8-6-13)21(25)26/h5-8,20H,4,9-10H2,1-3H3

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Potential Energy
Epot(MMFF94)=98.5041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.376 g/mol  logS: -4.4965  SlogP: 2.68501  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0364999  Sterimol/B1: 2.28325  Sterimol/B2: 4.30086  Sterimol/B3: 4.99912
  Sterimol/B4: 5.13965  Sterimol/L: 22.3597 
 
 Surface and Volume Properties
  Accessible surface: 688.327  Positive charged surface: 384.003  Negative charged surface: 304.324  Volume: 351.625
  Hydrophobic surface: 458.557  Hydrophilic surface: 229.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.